Project ID: plumID:21.047
Source: Aluminum/800K-MetaD/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
RESTARTActivate restart. More detailsLOADLoads a library, possibly defining new actions. More detailsFILE=../../PairEntropy.cppfile to be loadedPAIRENTROPY...Calculate the KL Entropy from the radial distribution function More detailsLABEL=s2 ATOMS=1-256a label for the action so that its output can be referenced in the input to other actionsMAXR=0.7 SIGMA=0.0125 ... PAIRENTROPYthe maximum distance to use for the rdfENERGYCalculate the total potential energy of the simulation box. More detailsLABEL=enea label for the action so that its output can be referenced in the input to other actionsVOLUMECalculate the volume of the simulation box. More detailsLABEL=vola label for the action so that its output can be referenced in the input to other actionsCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsARG=ene,volthe input to this functionPOWERS=1,1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=1.,0.060221409the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLABEL=enthalpy ... COMBINEa label for the action so that its output can be referenced in the input to other actionsCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsARG=enthalpythe input to this functionPOWERS=1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=0.00390625the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLABEL=enthalpyPerAtom ... COMBINEa label for the action so that its output can be referenced in the input to other actionsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metada label for the action so that its output can be referenced in the input to other actionsARG=enthalpyPerAtom,s2the input for this action is the scalar output from one or more other actionsSIGMA=0.3,0.1the widths of the Gaussian hillsHEIGHT=7.5the heights of the Gaussian hillsBIASFACTOR=30use well tempered metadynamics and use this bias factorTEMP=800.0the system temperature - this is only needed if you are doing well-tempered metadynamicsPACE=500the frequency for hill additionGRID_MIN=-330,-14the lower bounds for the gridGRID_MAX=-290,-1the upper bounds for the gridGRID_BIN=500,500the number of bins for the gridCALC_RCT... METADcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]Print quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantities